Commit 1ca11bee by Francois Gygi

reset velocities at end of CG ionic step


git-svn-id: http://qboxcode.org/svn/qb/trunk@1792 cba15fb0-1239-40c8-b417-11db7ca47a34
parent 349283e1
......@@ -94,4 +94,5 @@ void CGIonicStepper::compute_r(double e0, const vector<vector<double> >& f0)
r0_ = rp_;
atoms_.sync_positions(r0_);
atoms_.set_positions(r0_);
atoms_.reset_velocities();
}
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